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PuNpN3

Alexandria ALEX

Alex-ID: agm005754358 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
PuNpN3
Alex-ID
agm005754358
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
272.20
ų
Cell a
5.5653
Å
Cell b
7.1122
Å
Cell c
7.1024
Å
α angle
104.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNpN3
Pu
4.00 · 20.0%
Np
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-1.2819
eV/atom
Corrected total energy
-230.1578
eV
Raw total energy
-230.1578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
34.2221
Total magnetisation
23.9985
μB

Additional Information

Prototype ID

ABC3_5756_spg63

Decomposition

Np7N12 Pu2NpN4 Pu2N3

Computed at

2023-07-05 02:15:18.421698

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754358).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005754358
data_agm005754358
_cell_length_a     5.56527
_cell_length_b     7.11219
_cell_length_c     7.10237
_cell_angle_alpha  104.47297
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.19926
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.74622 0.62474 0.15622 1.00000
  Pu2 Pu 0.25378 0.37526 0.84378 1.00000
  Pu3 Pu 0.24622 0.37526 0.34378 1.00000
  Pu4 Pu 0.75378 0.62474 0.65622 1.00000
  Np1 Np 0.24935 0.89207 0.47304 1.00000
  Np2 Np 0.75065 0.10793 0.52696 1.00000
  Np3 Np 0.74935 0.10793 0.02696 1.00000
  Np4 Np 0.25065 0.89207 0.97304 1.00000
  N1 N 0.00664 0.01218 0.25288 1.00000
  N2 N 0.99336 0.98782 0.74712 1.00000
  N3 N 0.50664 0.98782 0.24712 1.00000
  N4 N 0.49336 0.01218 0.75288 1.00000
  N5 N 0.49237 0.65613 0.41788 1.00000
  N6 N 0.50763 0.34387 0.58212 1.00000
  N7 N 0.99237 0.34387 0.08212 1.00000
  N8 N 0.00763 0.65613 0.91788 1.00000
  N9 N 0.00562 0.65355 0.40982 1.00000
  N10 N 0.99438 0.34645 0.59018 1.00000
  N11 N 0.50562 0.34645 0.09018 1.00000
  N12 N 0.49438 0.65355 0.90982 1.00000
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